REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 4ota_1_J DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 2 I N 1.256 121.823 120.570 -0.005 0.000 2.439 2 I HA 0.695 4.865 4.170 0.000 0.000 0.285 2 I C -0.167 175.945 176.117 -0.009 0.000 1.021 2 I CA -0.577 60.718 61.300 -0.008 0.000 1.091 2 I CB 1.991 39.986 38.000 -0.007 0.000 1.242 2 I HN 0.557 nan 8.210 nan 0.000 0.439 3 A N 5.991 128.803 122.820 -0.014 0.000 2.330 3 A HA 0.693 5.013 4.320 0.000 0.000 0.327 3 A C -0.737 176.827 177.584 -0.032 0.000 1.155 3 A CA -0.496 51.531 52.037 -0.017 0.000 0.803 3 A CB 1.469 20.459 19.000 -0.016 0.000 1.208 3 A HN 0.713 nan 8.150 nan 0.000 0.477 4 Q N 2.303 122.082 119.800 -0.036 0.000 2.327 4 Q HA 0.642 4.982 4.340 0.000 0.000 0.270 4 Q C -1.802 174.140 176.000 -0.098 0.000 1.022 4 Q CA -0.372 55.381 55.803 -0.084 0.000 0.773 4 Q CB 1.003 29.692 28.738 -0.082 0.000 1.251 4 Q HN 0.689 nan 8.270 nan 0.000 0.457 5 I N 3.146 123.631 120.570 -0.141 0.000 2.404 5 I HA 0.308 4.478 4.170 0.000 0.000 0.293 5 I C -0.784 175.208 176.117 -0.208 0.000 0.992 5 I CA -0.782 60.453 61.300 -0.109 0.000 1.149 5 I CB 1.562 39.523 38.000 -0.065 0.000 1.315 5 I HN 0.651 nan 8.210 nan 0.000 0.446 6 H N 6.413 125.438 119.070 -0.075 0.000 2.556 6 H HA 0.614 5.170 4.556 0.000 0.000 0.310 6 H C -0.457 174.774 175.328 -0.161 0.000 1.057 6 H CA -0.434 55.545 56.048 -0.115 0.000 1.264 6 H CB 0.965 30.645 29.762 -0.137 0.000 1.404 6 H HN 0.470 nan 8.280 nan 0.000 0.462 7 I N 0.136 120.673 120.570 -0.055 0.000 2.892 7 I HA 0.434 4.604 4.170 0.000 0.000 0.306 7 I C -0.866 175.193 176.117 -0.096 0.000 1.078 7 I CA -1.275 59.971 61.300 -0.091 0.000 1.032 7 I CB 2.004 39.968 38.000 -0.061 0.000 1.229 7 I HN 0.323 nan 8.210 nan 0.000 0.435 8 L N 3.096 124.259 121.223 -0.100 0.000 2.439 8 L HA 0.205 4.545 4.340 0.000 0.000 0.269 8 L C 0.868 177.723 176.870 -0.026 0.000 1.179 8 L CA -0.161 54.645 54.840 -0.056 0.000 0.828 8 L CB 0.731 42.779 42.059 -0.019 0.000 1.106 8 L HN 0.776 nan 8.230 nan 0.000 0.467 9 E N 1.958 122.151 120.200 -0.012 0.000 2.422 9 E HA 0.231 4.581 4.350 0.000 0.000 0.260 9 E C 0.612 177.208 176.600 -0.008 0.000 1.108 9 E CA 0.300 56.694 56.400 -0.010 0.000 0.943 9 E CB 0.785 30.479 29.700 -0.009 0.000 0.961 9 E HN 0.797 nan 8.360 nan 0.000 0.443 10 G N 1.710 110.505 108.800 -0.008 0.000 2.367 10 G HA2 -0.162 3.798 3.960 0.000 0.000 0.181 10 G HA3 -0.162 3.798 3.960 0.000 0.000 0.181 10 G C 0.042 174.938 174.900 -0.006 0.000 1.000 10 G CA -0.308 44.789 45.100 -0.005 0.000 0.693 10 G HN 0.453 nan 8.290 nan 0.000 0.480 11 R N 1.643 122.137 120.500 -0.009 0.000 2.500 11 R HA 0.678 5.018 4.340 0.000 0.000 0.275 11 R C 1.072 177.367 176.300 -0.009 0.000 1.051 11 R CA 0.387 56.481 56.100 -0.009 0.000 1.088 11 R CB 1.078 31.371 30.300 -0.012 0.000 1.063 11 R HN 0.473 nan 8.270 nan 0.000 0.511 12 S N 0.063 115.758 115.700 -0.008 0.000 2.645 12 S HA 0.126 4.596 4.470 0.000 0.000 0.266 12 S C 0.260 174.855 174.600 -0.009 0.000 1.258 12 S CA -0.611 57.584 58.200 -0.007 0.000 0.990 12 S CB 0.887 64.083 63.200 -0.006 0.000 0.967 12 S HN 0.491 nan 8.310 nan 0.000 0.556 13 D N 0.855 121.250 120.400 -0.008 0.000 2.178 13 D HA -0.039 4.601 4.640 0.000 0.000 0.201 13 D C 1.753 178.047 176.300 -0.009 0.000 0.980 13 D CA 1.352 55.346 54.000 -0.009 0.000 0.842 13 D CB -0.291 40.505 40.800 -0.008 0.000 0.948 13 D HN 0.697 nan 8.370 nan 0.000 0.472 14 E N 0.494 120.689 120.200 -0.008 0.000 2.051 14 E HA -0.138 4.212 4.350 0.000 0.000 0.192 14 E C 2.151 178.747 176.600 -0.008 0.000 0.991 14 E CA 0.869 57.265 56.400 -0.007 0.000 0.799 14 E CB -0.149 29.547 29.700 -0.006 0.000 0.748 14 E HN 0.359 nan 8.360 nan 0.000 0.449 15 Q N 0.385 120.180 119.800 -0.008 0.000 2.096 15 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 15 Q C 2.007 178.000 176.000 -0.012 0.000 0.982 15 Q CA 1.347 57.144 55.803 -0.009 0.000 0.850 15 Q CB -0.130 28.603 28.738 -0.009 0.000 0.901 15 Q HN 0.200 nan 8.270 nan 0.000 0.422 16 K N 0.502 120.894 120.400 -0.014 0.000 2.148 16 K HA -0.129 4.191 4.320 0.000 0.000 0.204 16 K C 1.902 178.492 176.600 -0.017 0.000 1.050 16 K CA 0.727 57.004 56.287 -0.018 0.000 0.942 16 K CB 0.006 32.495 32.500 -0.020 0.000 0.724 16 K HN 0.242 nan 8.250 nan 0.000 0.446 17 E N 0.418 120.610 120.200 -0.014 0.000 2.150 17 E HA -0.110 4.240 4.350 0.000 0.000 0.193 17 E C 1.526 178.119 176.600 -0.011 0.000 0.985 17 E CA 1.051 57.444 56.400 -0.012 0.000 0.814 17 E CB 0.234 29.928 29.700 -0.010 0.000 0.752 17 E HN 0.206 nan 8.360 nan 0.000 0.466 18 T N 1.408 115.956 114.554 -0.010 0.000 2.812 18 T HA -0.121 4.229 4.350 0.000 0.000 0.264 18 T C 1.799 176.493 174.700 -0.010 0.000 1.042 18 T CA 0.662 62.757 62.100 -0.009 0.000 1.140 18 T CB -0.169 68.694 68.868 -0.007 0.000 0.870 18 T HN 0.088 nan 8.240 nan 0.000 0.445 19 L N 1.315 122.530 121.223 -0.013 0.000 1.989 19 L HA -0.006 4.334 4.340 0.000 0.000 0.211 19 L C 2.148 179.008 176.870 -0.016 0.000 1.071 19 L CA 1.650 56.481 54.840 -0.014 0.000 0.749 19 L CB -0.643 41.405 42.059 -0.019 0.000 0.890 19 L HN 0.254 nan 8.230 nan 0.000 0.431 20 I N -0.865 119.694 120.570 -0.018 0.000 2.264 20 I HA -0.299 3.871 4.170 0.000 0.000 0.248 20 I C 2.771 178.880 176.117 -0.014 0.000 1.111 20 I CA 1.348 62.638 61.300 -0.018 0.000 1.382 20 I CB -0.349 37.639 38.000 -0.019 0.000 1.060 20 I HN 0.338 nan 8.210 nan 0.000 0.418 21 R N 0.557 121.050 120.500 -0.011 0.000 2.062 21 R HA -0.110 4.230 4.340 0.000 0.000 0.226 21 R C 2.180 178.475 176.300 -0.008 0.000 1.125 21 R CA 0.990 57.085 56.100 -0.009 0.000 0.966 21 R CB 0.034 30.329 30.300 -0.008 0.000 0.861 21 R HN 0.258 nan 8.270 nan 0.000 0.433 22 E N 0.347 120.542 120.200 -0.008 0.000 2.058 22 E HA -0.152 4.198 4.350 0.000 0.000 0.194 22 E C 2.053 178.649 176.600 -0.006 0.000 0.997 22 E CA 1.137 57.534 56.400 -0.006 0.000 0.801 22 E CB -0.260 29.437 29.700 -0.006 0.000 0.746 22 E HN 0.147 nan 8.360 nan 0.000 0.450 23 V N 1.191 121.100 119.914 -0.008 0.000 2.427 23 V HA -0.191 3.929 4.120 0.000 0.000 0.248 23 V C 2.402 178.491 176.094 -0.008 0.000 1.051 23 V CA 1.628 63.923 62.300 -0.008 0.000 1.048 23 V CB -0.356 31.459 31.823 -0.012 0.000 0.666 23 V HN 0.182 nan 8.190 nan 0.000 0.456 24 S N -0.639 115.056 115.700 -0.009 0.000 2.382 24 S HA -0.172 4.298 4.470 0.000 0.000 0.228 24 S C 1.908 176.505 174.600 -0.006 0.000 1.027 24 S CA 1.278 59.474 58.200 -0.008 0.000 0.991 24 S CB -0.198 62.997 63.200 -0.009 0.000 0.823 24 S HN 0.661 nan 8.310 nan 0.000 0.469 25 E N 1.468 121.665 120.200 -0.005 0.000 2.046 25 E HA -0.052 4.298 4.350 0.000 0.000 0.190 25 E C 2.455 179.053 176.600 -0.003 0.000 0.982 25 E CA 1.023 57.421 56.400 -0.004 0.000 0.800 25 E CB -0.408 29.290 29.700 -0.004 0.000 0.756 25 E HN 0.489 nan 8.360 nan 0.000 0.449 26 A N 1.778 124.596 122.820 -0.003 0.000 1.917 26 A HA -0.195 4.125 4.320 0.000 0.000 0.219 26 A C 2.296 179.879 177.584 -0.002 0.000 1.182 26 A CA 1.319 53.355 52.037 -0.002 0.000 0.633 26 A CB -0.750 18.249 19.000 -0.002 0.000 0.819 26 A HN 0.143 nan 8.150 nan 0.000 0.448 27 I N -0.710 119.858 120.570 -0.003 0.000 2.202 27 I HA -0.218 3.952 4.170 0.000 0.000 0.242 27 I C 2.895 179.011 176.117 -0.002 0.000 1.091 27 I CA 1.567 62.865 61.300 -0.002 0.000 1.368 27 I CB -0.297 37.701 38.000 -0.004 0.000 1.058 27 I HN 0.468 nan 8.210 nan 0.000 0.410 28 S N 0.679 116.378 115.700 -0.003 0.000 2.368 28 S HA -0.234 4.236 4.470 0.000 0.000 0.225 28 S C 2.232 176.831 174.600 -0.002 0.000 1.030 28 S CA 1.433 59.631 58.200 -0.002 0.000 0.999 28 S CB -0.217 62.981 63.200 -0.003 0.000 0.844 28 S HN 0.286 nan 8.310 nan 0.000 0.459 29 R N 0.294 120.793 120.500 -0.001 0.000 2.070 29 R HA -0.009 4.331 4.340 0.000 0.000 0.232 29 R C 2.692 178.991 176.300 -0.000 0.000 1.138 29 R CA 1.817 57.916 56.100 -0.001 0.000 0.936 29 R CB -0.582 29.718 30.300 -0.001 0.000 0.839 29 R HN 0.445 nan 8.270 nan 0.000 0.429 30 S N 0.665 116.365 115.700 -0.000 0.000 2.374 30 S HA -0.119 4.351 4.470 0.000 0.000 0.227 30 S C 1.641 176.241 174.600 0.000 0.000 1.037 30 S CA 1.172 59.372 58.200 0.000 0.000 1.024 30 S CB -0.081 63.119 63.200 0.001 0.000 0.861 30 S HN 0.302 nan 8.310 nan 0.000 0.456 31 L N 0.715 121.938 121.223 0.000 0.000 2.640 31 L HA 0.230 4.570 4.340 0.000 0.000 0.230 31 L C 0.147 177.017 176.870 -0.000 0.000 1.123 31 L CA 0.020 54.861 54.840 0.000 0.000 0.900 31 L CB -0.223 41.837 42.059 0.000 0.000 1.146 31 L HN 0.153 nan 8.230 nan 0.000 0.484 32 D N 1.496 121.896 120.400 -0.000 0.000 2.723 32 D HA -0.154 4.486 4.640 0.000 0.000 0.236 32 D C 0.146 176.446 176.300 -0.001 0.000 1.138 32 D CA 0.785 54.785 54.000 -0.000 0.000 0.676 32 D CB -0.138 40.662 40.800 -0.000 0.000 1.069 32 D HN 0.397 nan 8.370 nan 0.000 0.430 33 A N 0.937 123.756 122.820 -0.001 0.000 2.325 33 A HA 0.699 5.019 4.320 0.000 0.000 0.333 33 A C -2.281 175.302 177.584 -0.002 0.000 1.155 33 A CA -1.133 50.903 52.037 -0.001 0.000 0.814 33 A CB 1.283 20.282 19.000 -0.001 0.000 1.206 33 A HN -0.002 nan 8.150 nan 0.000 0.482 34 P HA 0.011 nan 4.420 nan 0.000 0.267 34 P C 0.863 178.161 177.300 -0.003 0.000 1.209 34 P CA -0.232 62.867 63.100 -0.002 0.000 0.763 34 P CB 0.631 32.330 31.700 -0.002 0.000 0.816 35 L N 4.859 126.080 121.223 -0.003 0.000 2.051 35 L HA -0.207 4.133 4.340 0.000 0.000 0.214 35 L C 2.294 179.161 176.870 -0.004 0.000 1.076 35 L CA 2.913 57.750 54.840 -0.004 0.000 0.758 35 L CB -1.816 40.241 42.059 -0.004 0.000 0.890 35 L HN 0.525 nan 8.230 nan 0.000 0.433 36 T N -3.913 110.638 114.554 -0.004 0.000 3.025 36 T HA -0.108 4.242 4.350 0.000 0.000 0.270 36 T C 1.766 176.463 174.700 -0.005 0.000 1.126 36 T CA 1.088 63.185 62.100 -0.004 0.000 1.105 36 T CB -0.763 68.103 68.868 -0.004 0.000 0.884 36 T HN 0.568 nan 8.240 nan 0.000 0.522 37 S N 0.092 115.790 115.700 -0.004 0.000 2.524 37 S HA 0.250 4.720 4.470 0.000 0.000 0.216 37 S C 0.565 175.162 174.600 -0.005 0.000 0.987 37 S CA -0.521 57.676 58.200 -0.004 0.000 0.909 37 S CB -0.347 62.851 63.200 -0.003 0.000 0.781 37 S HN 0.347 nan 8.310 nan 0.000 0.521 38 V N 2.458 122.369 119.914 -0.006 0.000 2.555 38 V HA 0.495 4.615 4.120 0.000 0.000 0.286 38 V C 0.172 176.261 176.094 -0.009 0.000 1.044 38 V CA -0.311 61.985 62.300 -0.007 0.000 1.026 38 V CB 0.610 32.428 31.823 -0.007 0.000 0.981 38 V HN 0.282 nan 8.190 nan 0.000 0.480 39 R N 2.974 123.468 120.500 -0.011 0.000 2.480 39 R HA 0.728 5.068 4.340 0.000 0.000 0.306 39 R C -1.364 174.926 176.300 -0.018 0.000 0.958 39 R CA -0.329 55.763 56.100 -0.013 0.000 0.861 39 R CB 2.050 32.342 30.300 -0.012 0.000 1.171 39 R HN 0.553 nan 8.270 nan 0.000 0.445 40 V N 5.301 125.202 119.914 -0.022 0.000 2.540 40 V HA 0.564 4.684 4.120 0.000 0.000 0.302 40 V C -0.307 175.765 176.094 -0.038 0.000 1.035 40 V CA -0.710 61.572 62.300 -0.029 0.000 0.873 40 V CB 2.031 33.838 31.823 -0.027 0.000 0.992 40 V HN 0.630 nan 8.190 nan 0.000 0.428 41 I N 5.261 125.799 120.570 -0.053 0.000 2.436 41 I HA 0.503 4.673 4.170 0.000 0.000 0.289 41 I C -0.633 175.424 176.117 -0.099 0.000 1.010 41 I CA -0.366 60.893 61.300 -0.068 0.000 1.098 41 I CB 1.936 39.892 38.000 -0.073 0.000 1.266 41 I HN 0.415 nan 8.210 nan 0.000 0.434 42 I N 5.190 125.705 120.570 -0.092 0.000 2.392 42 I HA 0.355 4.525 4.170 0.000 0.000 0.295 42 I C -0.282 175.755 176.117 -0.133 0.000 0.985 42 I CA -0.169 61.065 61.300 -0.110 0.000 1.221 42 I CB 1.804 39.761 38.000 -0.072 0.000 1.366 42 I HN 0.492 nan 8.210 nan 0.000 0.467 43 T N 5.276 119.711 114.554 -0.198 0.000 2.864 43 T HA 0.261 4.611 4.350 0.000 0.000 0.299 43 T C -0.463 174.183 174.700 -0.090 0.000 1.011 43 T CA -0.664 61.327 62.100 -0.181 0.000 0.975 43 T CB 0.874 69.507 68.868 -0.391 0.000 0.962 43 T HN 0.466 nan 8.240 nan 0.000 0.448 44 E N 3.310 123.492 120.200 -0.029 0.000 2.301 44 E HA 0.436 4.786 4.350 0.000 0.000 0.275 44 E C -0.333 176.293 176.600 0.043 0.000 1.030 44 E CA -0.342 56.056 56.400 -0.004 0.000 0.852 44 E CB 1.062 30.758 29.700 -0.006 0.000 1.060 44 E HN 0.514 nan 8.360 nan 0.000 0.401 45 M N 1.739 121.360 119.600 0.035 0.000 2.364 45 M HA 0.443 4.923 4.480 0.000 0.000 0.334 45 M C -0.271 176.064 176.300 0.058 0.000 1.107 45 M CA -0.847 54.502 55.300 0.082 0.000 0.988 45 M CB 1.936 34.564 32.600 0.046 0.000 1.673 45 M HN 0.446 nan 8.290 nan 0.000 0.441 46 A N 2.433 125.286 122.820 0.055 0.000 2.407 46 A HA 0.254 4.574 4.320 0.000 0.000 0.248 46 A C 0.936 178.513 177.584 -0.012 0.000 1.082 46 A CA -0.402 51.584 52.037 -0.084 0.000 0.785 46 A CB 0.354 19.113 19.000 -0.401 0.000 1.020 46 A HN 0.977 nan 8.150 nan 0.000 0.489 47 K N 1.990 122.384 120.400 -0.009 0.000 2.211 47 K HA -0.145 4.175 4.320 0.000 0.000 0.204 47 K C 1.344 177.984 176.600 0.066 0.000 1.047 47 K CA 1.545 57.863 56.287 0.052 0.000 0.935 47 K CB -0.099 32.418 32.500 0.028 0.000 0.728 47 K HN 0.749 nan 8.250 nan 0.000 0.452 48 G N -0.169 108.627 108.800 -0.008 0.000 3.371 48 G HA2 -0.027 3.933 3.960 0.000 0.000 0.248 48 G HA3 -0.027 3.933 3.960 0.000 0.000 0.248 48 G C 0.399 175.406 174.900 0.178 0.000 1.161 48 G CA -0.243 44.877 45.100 0.033 0.000 0.796 48 G HN 0.424 nan 8.290 nan 0.000 0.539 49 H N -1.409 117.719 119.070 0.097 0.000 2.784 49 H HA 0.279 4.835 4.556 0.000 0.000 0.273 49 H C -0.939 174.502 175.328 0.189 0.000 1.112 49 H CA -0.561 55.549 56.048 0.104 0.000 1.162 49 H CB 0.951 30.764 29.762 0.084 0.000 1.586 49 H HN 0.228 nan 8.280 nan 0.000 0.548 50 F N 1.450 121.465 119.950 0.109 0.000 2.507 50 F HA 0.551 5.078 4.527 0.000 0.000 0.328 50 F C -0.241 175.576 175.800 0.029 0.000 1.136 50 F CA -0.902 57.127 58.000 0.049 0.000 0.930 50 F CB 1.345 40.371 39.000 0.043 0.000 1.166 50 F HN -0.078 nan 8.300 nan 0.000 0.436 51 G N 6.218 114.774 108.800 -0.408 0.000 2.448 51 G HA2 0.670 4.630 3.960 0.000 0.000 0.324 51 G HA3 0.670 4.630 3.960 0.000 0.000 0.324 51 G C -1.578 172.954 174.900 -0.614 0.000 1.203 51 G CA -0.714 44.138 45.100 -0.413 0.000 0.954 51 G HN 0.619 nan 8.290 nan 0.000 0.480 52 I N 1.366 121.673 120.570 -0.438 0.000 2.468 52 I HA 0.414 4.585 4.170 0.000 0.000 0.285 52 I C 0.919 176.931 176.117 -0.176 0.000 1.039 52 I CA -0.276 60.824 61.300 -0.333 0.000 1.074 52 I CB 1.969 39.788 38.000 -0.302 0.000 1.228 52 I HN 0.901 nan 8.210 nan 0.000 0.436 53 G N 4.164 112.887 108.800 -0.127 0.000 2.198 53 G HA2 -0.153 3.807 3.960 0.000 0.000 0.260 53 G HA3 -0.153 3.807 3.960 0.000 0.000 0.260 53 G C 0.950 175.806 174.900 -0.075 0.000 1.025 53 G CA 0.483 45.534 45.100 -0.081 0.000 0.769 53 G HN 1.542 nan 8.290 nan 0.000 0.507 54 G N -1.759 106.988 108.800 -0.088 0.000 2.157 54 G HA2 -0.158 3.802 3.960 0.000 0.000 0.248 54 G HA3 -0.158 3.802 3.960 0.000 0.000 0.248 54 G C -0.063 174.796 174.900 -0.068 0.000 0.979 54 G CA 0.994 46.053 45.100 -0.069 0.000 0.650 54 G HN 1.149 nan 8.290 nan 0.000 0.529 55 E N -0.580 119.566 120.200 -0.090 0.000 2.293 55 E HA 0.568 4.918 4.350 0.000 0.000 0.270 55 E C 0.484 177.025 176.600 -0.098 0.000 0.879 55 E CA -1.057 55.298 56.400 -0.074 0.000 0.756 55 E CB 1.661 31.327 29.700 -0.057 0.000 1.208 55 E HN 0.199 nan 8.360 nan 0.000 0.428 56 L N 2.070 123.256 121.223 -0.062 0.000 2.559 56 L HA -0.057 4.283 4.340 0.000 0.000 0.282 56 L C 1.461 178.298 176.870 -0.055 0.000 1.232 56 L CA 0.150 54.962 54.840 -0.047 0.000 0.885 56 L CB 0.268 42.325 42.059 -0.003 0.000 1.131 56 L HN 0.822 nan 8.230 nan 0.000 0.498 57 A N 2.240 125.030 122.820 -0.050 0.000 2.019 57 A HA -0.172 4.148 4.320 0.000 0.000 0.219 57 A C 2.351 179.960 177.584 0.042 0.000 1.164 57 A CA 1.711 53.751 52.037 0.004 0.000 0.644 57 A CB -0.456 18.659 19.000 0.192 0.000 0.805 57 A HN 0.926 nan 8.150 nan 0.000 0.449 58 S N 0.429 116.154 115.700 0.042 0.000 2.368 58 S HA -0.163 4.307 4.470 0.000 0.000 0.224 58 S C 1.586 176.195 174.600 0.015 0.000 1.029 58 S CA 1.436 59.655 58.200 0.032 0.000 0.988 58 S CB -0.408 62.807 63.200 0.026 0.000 0.838 58 S HN 0.634 nan 8.310 nan 0.000 0.462 59 K N 0.501 120.903 120.400 0.004 0.000 2.444 59 K HA 0.426 4.746 4.320 0.000 0.000 0.193 59 K C 0.061 176.658 176.600 -0.005 0.000 1.024 59 K CA -0.040 56.246 56.287 -0.002 0.000 1.077 59 K CB 0.314 32.810 32.500 -0.007 0.000 0.833 59 K HN 0.276 nan 8.250 nan 0.000 0.517 60 V N 0.000 119.911 119.914 -0.005 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 60 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556